4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate

C26H25NO7S — CID 155794524

IUPAC4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESCOc1ccc2c(C(=O)Oc3ccccc3)c3ccc(OC)cc3[n+](CCCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C26H25NO7S/c1-32-19-10-12-21-23(16-19)27(14-6-7-15-35(29,30)31)24-17-20(33-2)11-13-22(24)25(21)26(28)34-18-8-4-3-5-9-18/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3
InChIKeyKVNFOYBRWHGKIN-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.84
Rot. Bonds9

About 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate

4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (PubChem CID 155794524) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
PubChem CID155794524
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESCOc1ccc2c(C(=O)Oc3ccccc3)c3ccc(OC)cc3[n+](CCCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C26H25NO7S/c1-32-19-10-12-21-23(16-19)27(14-6-7-15-35(29,30)31)24-17-20(33-2)11-13-22(24)25(21)26(28)34-18-8-4-3-5-9-18/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3
InChIKeyKVNFOYBRWHGKIN-UHFFFAOYSA-N
XLogP3.84
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172843279
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
CID 18683369
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 20659461
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid
CID 18683348
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The IUPAC name of 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (CID 155794524) is 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is COc1ccc2c(C(=O)Oc3ccccc3)c3ccc(OC)cc3[n+](CCCCS(=O)(=O)[O-])c2c1.
What is the InChIKey of 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The InChIKey is KVNFOYBRWHGKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-32-19-10-12-21-23(16-19)27(14-6-7-15-35(29,30)31)24-17-20(33-2)11-13-22(24)25(21)26(28)34-18-8-4-3-5-9-18/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3.
What are the key properties of 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate has a molecular weight of 495.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is sourced from PubChem (CID 155794524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).